PC-Compounds ::= {
{
id {
id cid 53347994
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
18,
19,
30,
33,
32,
34,
11,
17,
18,
19,
22,
52,
8,
9,
21,
26,
10,
26,
12,
13,
35,
14,
36,
37,
15,
38,
39,
16,
40,
41,
16,
42,
43,
44,
45,
19,
20,
46,
21,
47,
48,
49,
50,
51,
23,
24,
25,
53,
54,
55,
56,
57,
58,
59,
60,
61,
27,
28,
29,
30,
62,
31,
63,
32,
32,
64,
65,
66,
67,
68,
69,
70
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 5,
top 19,
bottom 20,
below 46,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 75559, 10, -4 },
{ 47981, 10, -4 },
{ 55104, 10, -4 },
{ 72425, 10, -4 },
{ 59736, 10, -4 },
{ 33968, 10, -4 },
{ 67425, 10, -4 },
{ 64334, 10, -4 },
{ 77425, 10, -4 },
{ 80515, 10, -4 },
{ 63804, 10, -4 },
{ 73749, 10, -4 },
{ 57926, 10, -4 },
{ 77816, 10, -4 },
{ 61993, 10, -4 },
{ 71938, 10, -4 },
{ 49791, 10, -4 },
{ 65614, 10, -4 },
{ 43913, 10, -4 },
{ 45724, 10, -4 },
{ 61547, 10, -4 },
{ 2809, 10, -3 },
{ 22212, 10, -4 },
{ 2, 10, 0 },
{ 3618, 10, -3 },
{ 72425, 10, -4 },
{ 72425, 10, -4 },
{ 63764, 10, -4 },
{ 81085, 10, -4 },
{ 63764, 10, -4 },
{ 81085, 10, -4 },
{ 72425, 10, -4 },
{ 46444, 10, -4 },
{ 81085, 10, -4 },
{ 57638, 10, -4 },
{ 73316, 10, -4 },
{ 79765, 10, -4 },
{ 52786, 10, -4 },
{ 53619, 10, -4 },
{ 82956, 10, -4 },
{ 82123, 10, -4 },
{ 62426, 10, -4 },
{ 55977, 10, -4 },
{ 77511, 10, -4 },
{ 7023, 10, -3 },
{ 52313, 10, -4 },
{ 4006, 10, -3 },
{ 43202, 10, -4 },
{ 51388, 10, -4 },
{ 56407, 10, -4 },
{ 5724, 10, -3 },
{ 31446, 10, -4 },
{ 27228, 10, -4 },
{ 18568, 10, -4 },
{ 17196, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 },
{ 23644, 10, -4 },
{ 39825, 10, -4 },
{ 41196, 10, -4 },
{ 32536, 10, -4 },
{ 58395, 10, -4 },
{ 86454, 10, -4 },
{ 86454, 10, -4 },
{ 49544, 10, -4 },
{ 41074, 10, -4 },
{ 43344, 10, -4 },
{ 77985, 10, -4 },
{ 86454, 10, -4 },
{ 84185, 10, -4 }
},
y {
{ 22104, 10, -4 },
{ 45329, 10, -4 },
{ -41555, 10, -4 },
{ -51555, 10, -4 },
{ 29149, 10, -4 },
{ 35148, 10, -4 },
{ 3833, 10, -4 },
{ -5677, 10, -4 },
{ 3833, 10, -4 },
{ -5677, 10, -4 },
{ 38284, 10, -4 },
{ 3933, 10, -3 },
{ 46374, 10, -4 },
{ 48465, 10, -4 },
{ 5551, 10, -3 },
{ 56555, 10, -4 },
{ 28104, 10, -4 },
{ 21059, 10, -4 },
{ 36194, 10, -4 },
{ 18968, 10, -4 },
{ 11923, 10, -4 },
{ 43239, 10, -4 },
{ 51329, 10, -4 },
{ 37361, 10, -4 },
{ 49116, 10, -4 },
{ -11555, 10, -4 },
{ -21555, 10, -4 },
{ -26555, 10, -4 },
{ -26555, 10, -4 },
{ -36555, 10, -4 },
{ -36555, 10, -4 },
{ -41555, 10, -4 },
{ -36555, 10, -4 },
{ -56555, 10, -4 },
{ 37636, 10, -4 },
{ 33145, 10, -4 },
{ 3783, 10, -3 },
{ 49842, 10, -4 },
{ 41915, 10, -4 },
{ 44998, 10, -4 },
{ 52925, 10, -4 },
{ 61695, 10, -4 },
{ 5701, 10, -3 },
{ 59273, 10, -4 },
{ 62515, 10, -4 },
{ 33768, 10, -4 },
{ 2149, 10, -3 },
{ 13304, 10, -4 },
{ 16446, 10, -4 },
{ 1539, 10, -3 },
{ 7463, 10, -4 },
{ 29484, 10, -4 },
{ 54973, 10, -4 },
{ 56345, 10, -4 },
{ 47685, 10, -4 },
{ 42377, 10, -4 },
{ 33717, 10, -4 },
{ 32345, 10, -4 },
{ 44101, 10, -4 },
{ 52761, 10, -4 },
{ 54132, 10, -4 },
{ -23455, 10, -4 },
{ -23455, 10, -4 },
{ -39655, 10, -4 },
{ -31186, 10, -4 },
{ -33455, 10, -4 },
{ -41925, 10, -4 },
{ -61925, 10, -4 },
{ -59655, 10, -4 },
{ -51186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
17,
27,
27,
28,
29,
30,
31
},
aid2 {
8,
9,
26,
10,
26,
20,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 681, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07BB8000000000000000000000000000001600000003060
0000000000000001C000001E00180000000CACC19B06331687C00400AA022372300092080220A0
001C8821AE8C980D66A284B13B94302264DE118AA807B0D0100E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr
azol-2-yl]acetyl]amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-t
etrazolyl]-1-oxoethyl]amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimeth
oxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr
azol-2-yl]acetyl]amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2
,3,4-tetrazol-2-yl]ethanoyl]amino]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-tert-butyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr
azol-2-yl]acetyl]amino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H36N6O4/c1-16(23(32)25-24(2,3)4)30(18-10-8-7-9
-11-18)21(31)15-29-27-22(26-28-29)17-12-13-19(33-5)20(14-17)34-6/h12-14,16,18H
,7-11,15H2,1-6H3,(H,25,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OXAPSFOXACAZDS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.27980365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H36N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC(C)(C)C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C
3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC(C)(C)C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C
3)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.27980365"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}